Materials Data on Te3(OF6)2 by Materials Project

Abstract

Te3(OF4)2(F2)2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydrogen fluoride hydrogen fluoride molecules and eight Te3(OF4)2 clusters. In each Te3(OF4)2 cluster, there are two inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded in a trigonal pyramidal geometry to one O2- and three F1- atoms. The Te–O bond length is 2.01 Å. There are a spread of Te–F bond distances ranging from 1.86–1.95 Å. In the second Te+5.33+ site, Te+5.33+ is bonded in a square co-planar geometry to two equivalent O2- and two equivalent F1- atoms. Both Te–O bond lengths are 2.00 Å. Both Te–F bond lengths are 1.98 Å. O2- is bonded in a distorted bent 150 degrees geometry to two Te+5.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te+5.33+ atom.